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113239  1  0  0  0  0
113240  1  0  0  0  0
114121  1  0  0  0  0
114243  1  0  0  0  0
114244  1  0  0  0  0
115245  1  0  0  0  0
117124  1  0  0  0  0
117129  1  0  0  0  0
117247  1  0  0  0  0
119248  1  0  0  0  0
119249  1  0  0  0  0
120127  1  0  0  0  0
120128  1  0  0  0  0
120250  1  0  0  0  0
121133  2  0  0  0  0
121134  1  0  0  0  0
123125  1  0  0  0  0
124131  1  0  0  0  0
124255  1  0  0  0  0
124256  1  0  0  0  0
125132  1  0  0  0  0
125257  1  0  0  0  0
126130  1  0  0  0  0
126138  1  0  0  0  0
126258  1  0  0  0  0
127135  1  0  0  0  0
127260  1  0  0  0  0
127261  1  0  0  0  0
130139  1  0  0  0  0
130263  1  0  0  0  0
130264  1  0  0  0  0
131143  2  0  0  0  0
131144  1  0  0  0  0
132268  1  0  0  0  0
132269  1  0  0  0  0
133141  1  0  0  0  0
133272  1  0  0  0  0
134142  2  0  0  0  0
134273  1  0  0  0  0
135146  2  0  0  0  0
135147  1  0  0  0  0
136137  1  0  0  0  0
136140  1  0  0  0  0
136274  1  0  0  0  0
139152  2  0  0  0  0
139153  1  0  0  0  0
140154  1  0  0  0  0
140277  1  0  0  0  0
141148  2  0  0  0  0
141279  1  0  0  0  0
142148  1  0  0  0  0
142280  1  0  0  0  0
143155  1  0  0  0  0
143281  1  0  0  0  0
144156  2  0  0  0  0
144282  1  0  0  0  0
145150  1  0  0  0  0
146157  1  0  0  0  0
146285  1  0  0  0  0
147158  2  0  0  0  0
147286  1  0  0  0  0
150287  1  0  0  0  0
150288  1  0  0  0  0
151159  1  0  0  0  0
151289  1  0  0  0  0
151290  1  0  0  0  0
152161  1  0  0  0  0
152291  1  0  0  0  0
153162  2  0  0  0  0
153292  1  0  0  0  0
154293  1  0  0  0  0
154294  1  0  0  0  0
154295  1  0  0  0  0
155160  2  0  0  0  0
155298  1  0  0  0  0
156160  1  0  0  0  0
156299  1  0  0  0  0
157163  2  0  0  0  0
157300  1  0  0  0  0
158163  1  0  0  0  0
158301  1  0  0  0  0
160304  1  0  0  0  0
161164  2  0  0  0  0
161305  1  0  0  0  0
162164  1  0  0  0  0
162306  1  0  0  0  0
163307  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134687501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
4960

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
36

> <PUBCHEM_CACTVS_HBOND_DONOR>
37

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
78

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABVAAAHgAQCAAADDzhmAYzDoLAAgCoAiHSOAACAACgIAAJiIGOCIiKdj6C2TOUcAAm9hOYmAe936KOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-oxo-butanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-5-carbamimidamido-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1,4-dioxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-carboxy-1-oxobutyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-4-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-6-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-4-amino-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-6-amino-2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[2-[[2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1<I>S</I>)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]ethanoylamino]hexanoyl]amino]-5-carbamimidamido-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-4-keto-butanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C104H149N29O31/c1-55(135)85(109)100(161)131-73(46-59-22-10-5-11-23-59)96(157)127-72(45-58-20-8-4-9-21-58)95(156)126-70(47-60-28-32-62(137)33-29-60)88(149)117-51-80(141)116-52-81(142)120-77(54-134)99(160)121-64(26-16-42-114-103(110)111)87(148)118-53-82(143)119-65(24-12-14-40-105)89(150)122-67(27-17-43-115-104(112)113)90(151)129-74(49-78(107)139)98(159)130-75(50-79(108)140)97(158)128-71(44-57-18-6-3-7-19-57)94(155)123-66(25-13-15-41-106)93(154)133-86(56(2)136)101(162)125-69(37-39-84(146)147)91(152)124-68(36-38-83(144)145)92(153)132-76(102(163)164)48-61-30-34-63(138)35-31-61/h3-11,18-23,28-35,55-56,64-77,85-86,134-138H,12-17,24-27,36-54,105-106,109H2,1-2H3,(H2,107,139)(H2,108,140)(H,116,141)(H,117,149)(H,118,148)(H,119,143)(H,120,142)(H,121,160)(H,122,150)(H,123,155)(H,124,152)(H,125,162)(H,126,156)(H,127,157)(H,128,158)(H,129,151)(H,130,159)(H,131,161)(H,132,153)(H,133,154)(H,144,145)(H,146,147)(H,163,164)(H4,110,111,114)(H4,112,113,115)/t55-,56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,85+,86+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCVVJXYDPKEONQ-JVFWYHQTSA-N

> <PUBCHEM_XLOGP3_AA>
-14.5

> <PUBCHEM_EXACT_MASS>
2301.1007839

> <PUBCHEM_MOLECULAR_FORMULA>
C104H149N29O31

> <PUBCHEM_MOLECULAR_WEIGHT>
2301.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
1020

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
2300.0974291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
164

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
73  1  5
100  111  8
101  112  8
111  115  8
112  115  8
121  133  8
121  134  8
131  143  8
131  144  8
133  141  8
134  142  8
135  146  8
135  147  8
139  152  8
139  153  8
141  148  8
142  148  8
143  155  8
144  156  8
146  157  8
147  158  8
152  161  8
153  162  8
155  160  8
156  160  8
157  163  8
158  163  8
161  164  8
162  164  8
140  25  5
61  32  6
64  33  5
66  34  6
65  35  5
74  36  6
79  37  5
68  38  5
80  39  6
91  40  5
108  43  6
104  46  5
117  49  6
126  50  5
120  51  5
125  54  6
136  57  6
89  100  8
89  101  8

$$$$
